N-cyclopropyl-1-[2-methyl-5-(propan-2-yl)furan-3-carbonyl]piperazine-2-carboxamide

• ChemBase ID: 839273
• Molecular Formular: C17H25N3O3
• Molecular Mass: 319.3987
• Monoisotopic Mass: 319.18959168
• SMILES: c1(C(=O)N2C(C(=O)NC3CC3)CNCC2)cc(oc1C)C(C)C
• Canonical SMILES: O=C(C1CNCCN1C(=O)c1cc(oc1C)C(C)C)NC1CC1
• InChI: InChI=1S/C17H25N3O3/c1-10(2)15-8-13(11(3)23-15)17(22)20-7-6-18-9-14(20)16(21)19-12-4-5-12/h8,10,12,14,18H,4-7,9H2,1-3H3,(H,19,21)
• InChIKey: CLOCWKLFYIOLAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-1-[2-methyl-5-(propan-2-yl)furan-3-carbonyl]piperazine-2-carboxamide
• IUPAC Traditional name: N-cyclopropyl-1-(5-isopropyl-2-methylfuran-3-carbonyl)piperazine-2-carboxamide
• Synonyms: N-cyclopropyl-1-(5-isopropyl-2-methyl-3-furoyl)-2-piperazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.91625
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.83744574
• LogD (pH = 7.4): 0.56805754
• Log P: 0.7344109
• Molar Refractivity: 87.2536 cm^3
• Polarizability: 33.28741 Å^3
• Polar Surface Area: 74.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.77
• LOG S: -2.19
• Polar Surface Area: 74.58 Å^2
• Rotatable Bonds: 4